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Molecular Docking Simulations as a Prominent Tool to Envisage the Preformulation Perspectives of Oral Hypoglycaemic Agents with β-cyclodextrin

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Background: β-cyclodextrin, is a cyclic oligosaccharides bearing seven units of 1, 4-linked glucose units, having distinctive chemical structure i.e. its inner cavity is hydrophobic which facilitates the formation of host-guest complexes with the hydrophobic molecules.

Methods: In the present study, we investigated the binding affinities and interactions of different oral anti-diabetic drugs within the cavity of β-cyclodextrin using in silico tool viz. molecular docking simulations for the selection of anti-diabetic drug to develop viable novel drug delivery systems.

Results: An understanding of the structural properties of anti-diabetic drugs in relation to predicted docking scores with β-cyclodextrin reveals the suitability of the combination for drug delivery purpose. Among selected anti-diabetic agents, Fasiglifam bearing benzofuran scaffold with –COOH and –SO2 group exhibited maximum MolDock as well as Re-ranks score. Nateglinide demonstrated lowest MolDock score, while Alogliptin and Saxagliptin showed no H-bond interaction with the β- cyclodextrin.

Conclusion: The binding conformations of anti-diabetic agents obtained from the present study can be mapped and will be helpful in the selection of polymer for formulation purpose. Furthermore, the results of the present study provide a guideline to select the polymers for the formulation of different therapeutic agents to attain better pharmacological profile with marginal toxicity.
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Keywords: diabetes; docking scores; molecular docking; novel drug delivery systems; oral hypoglycaemics; β-cyclodextrin

Document Type: Research Article

Publication date: November 1, 2017

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  • Letters in Drug Design & Discovery publishes original letters on all areas of rational drug design and discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, and structure-activity relationships. The emphasis will be on publishing quality papers very rapidly. Letters will be processed rapidly by taking full advantage of Internet technology for both the submission and review of manuscripts. The journal is essential reading to all pharmaceutical scientists involved in research in drug design and discovery.
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